The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

Published:2017 Issue:21 Volume:19 Page:13496-13502
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Castro Abril C.¹²³⁴,Swart Marcel¹²³⁴⁵^ORCID,Guerra Célia Fonseca⁶⁷⁸⁹¹⁰^ORCID

Affiliation:

1. Institut de Química Computacional i Catàlisi (IQCC) & Departament de Química

2. Universitat de Girona

3. Girona

4. Spain

5. ICREA

6. Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling

7. Vrije Universiteit Amsterdam

8. 1081 HV Amsterdam

9. The Netherlands

10. Leiden Institut of Chemistry

Abstract

In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and A–U base pairs using dispersion-corrected density functional theory (DFT).

Funder

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00397H

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